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RbBa4(MnAs)10

Alexandria ALEX

Alex-ID: agm021019994 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
RbBa4(MnAs)10
Alex-ID
agm021019994
Elements
4
Sites
25
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
520.35
ų
Cell a
9.2173
Å
Cell b
9.2173
Å
Cell c
9.2173
Å
α angle
123.60
°
β angle
123.60
°
γ angle
83.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa4(MnAs)10
Rb
1.00 · 4.0%
Ba
4.00 · 16.0%
Mn
10.00 · 40.0%
As
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.5024
eV/atom
Corrected total energy
-159.4086
eV
Raw total energy
-159.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.4529
Total magnetisation
19.4707
μB

Additional Information

Prototype ID

AB4C10D10_3_spg87

Decomposition

Ba(MnAs)3 Rb(MnAs)2 BaAs Mn

Computed at

2024-11-02 02:58:13.682281

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021019994).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm021019994
data_agm021019994
_cell_length_a     9.21730
_cell_length_b     9.21730
_cell_length_c     9.21730
_cell_angle_alpha  123.59848
_cell_angle_beta   123.59848
_cell_angle_gamma  83.87263
_cell_volume       520.35219
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.80312 0.39152 0.19464 1.00000
  Ba2 Ba 0.60848 0.80312 0.41160 1.00000
  Ba3 Ba 0.39152 0.19688 0.58840 1.00000
  Ba4 Ba 0.19688 0.60848 0.80536 1.00000
  Mn1 Mn 0.15075 0.44907 0.09932 1.00000
  Mn2 Mn 0.94857 0.84925 0.29832 1.00000
  Mn3 Mn 0.75000 0.25000 0.50000 1.00000
  Mn4 Mn 0.55093 0.65025 0.70168 1.00000
  Mn5 Mn 0.34975 0.05143 0.90068 1.00000
  Mn6 Mn 0.05143 0.15075 0.70168 1.00000
  Mn7 Mn 0.84925 0.55093 0.90068 1.00000
  Mn8 Mn 0.65025 0.94857 0.09932 1.00000
  Mn9 Mn 0.44907 0.34975 0.29832 1.00000
  Mn10 Mn 0.25000 0.75000 0.50000 1.00000
  As1 As 0.84365 0.24652 0.79709 1.00000
  As2 As 0.64342 0.64342 0.00000 1.00000
  As3 As 0.44943 0.04656 0.20291 1.00000
  As4 As 0.24652 0.44943 0.40287 1.00000
  As5 As 0.04656 0.84365 0.59713 1.00000
  As6 As 0.35658 0.35658 0.00000 1.00000
  As7 As 0.15635 0.75348 0.20291 1.00000
  As8 As 0.95344 0.15635 0.40287 1.00000
  As9 As 0.75348 0.55057 0.59713 1.00000
  As10 As 0.55057 0.95344 0.79709 1.00000
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